(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

C23H28BrClN2O2S — CID 100725277

About (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100725277) has the molecular formula C23H28BrClN2O2S and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100725277
• Molecular Formula: C23H28BrClN2O2S
• Molecular Weight: 511.91 g/mol
• Exact Mass: 510.07
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-18-7-6-9-20(24)11-18)22(28)15-30-14-19-8-4-5-10-21(19)25/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1
• InChIKey: RPMWQPBKBRSRDG-KRWDZBQOSA-N
• XLogP: 5.53
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100725277) is (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is RPMWQPBKBRSRDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28BrClN2O2S/c1-16(2)12-26-23(29)17(3)27(13-18-7-6-9-20(24)11-18)22(28)15-30-14-19-8-4-5-10-21(19)25/h4-11,16-17H,12-15H2,1-3H3,(H,26,29)/t17-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 511.91 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100725277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).